methyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate

C12H25NO2S — CID 115907421

IUPACmethyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate
SMILESCCCC(C)CNCCSCCC(=O)OC
InChIInChI=1S/C12H25NO2S/c1-4-5-11(2)10-13-7-9-16-8-6-12(14)15-3/h11,13H,4-10H2,1-3H3
InChIKeyPHNKNOYQPYSMIE-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.31
Rot. Bonds10

About methyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate

methyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate (PubChem CID 115907421) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is methyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate
PubChem CID115907421
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Namemethyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate
SMILESCCCC(C)CNCCSCCC(=O)OC
InChIInChI=1S/C12H25NO2S/c1-4-5-11(2)10-13-7-9-16-8-6-12(14)15-3/h11,13H,4-10H2,1-3H3
InChIKeyPHNKNOYQPYSMIE-UHFFFAOYSA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-methylpentylamino)acetate
CID 43200780
methyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate
CID 115720151
methyl 3-[2-[(3R)-3-bromobutyl]sulfanylethylsulfanyl]propanoate
CID 124652860
methyl 3-[2-[(3S)-3-bromobutyl]sulfanylethylsulfanyl]propanoate
CID 124652859
methyl 3-[2-(3-bromobutylsulfanyl)ethylsulfanyl]propanoate
CID 76684886
methyl 3-octadecylsulfanylpropanoate
CID 13036424
3-(2-methylpentylamino)-N-propan-2-ylpropanamide
CID 115904706
N,N-dimethyl-3-(2-methylpentylamino)propanamide
CID 60926846
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 3-(3-hydroxydodecylsulfanyl)propanoate
CID 156806439
ethyl N-[2-(2-methylpentylamino)ethyl]carbamate
CID 115906876
dimethyl 4-methylheptanedioate
CID 521222

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate?
The IUPAC name of methyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate (CID 115907421) is methyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate is CCCC(C)CNCCSCCC(=O)OC.
What is the InChIKey of methyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate?
The InChIKey is PHNKNOYQPYSMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-4-5-11(2)10-13-7-9-16-8-6-12(14)15-3/h11,13H,4-10H2,1-3H3.
What are the key properties of methyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate?
methyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate has a molecular weight of 247.40 g/mol, XLogP of 2.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methylpentylamino)ethylsulfanyl]propanoate is sourced from PubChem (CID 115907421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).